3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H16BrNO2 — CID 81290029

IUPAC3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCc1cc(Br)ccc1N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C15H16BrNO2/c1-4-8-7-9(16)5-6-10(8)17-13(18)11-12(14(17)19)15(11,2)3/h5-7,11-12H,4H2,1-3H3
InChIKeySCKSWMWTTIYRAQ-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.16
Rot. Bonds2

About 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 81290029) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID81290029
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCc1cc(Br)ccc1N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C15H16BrNO2/c1-4-8-7-9(16)5-6-10(8)17-13(18)11-12(14(17)19)15(11,2)3/h5-7,11-12H,4H2,1-3H3
InChIKeySCKSWMWTTIYRAQ-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 81290029) is 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCc1cc(Br)ccc1N1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SCKSWMWTTIYRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-4-8-7-9(16)5-6-10(8)17-13(18)11-12(14(17)19)15(11,2)3/h5-7,11-12H,4H2,1-3H3.
What are the key properties of 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 322.20 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 81290029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).